N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N'-methylpyrrolidine-1-carboximidamide

C16H20ClN5O — CID 111111918

IUPACN-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N'-methylpyrrolidine-1-carboximidamide
SMILESC/N=C(/NCCc1nc(-c2ccc(Cl)cc2)no1)N1CCCC1
InChIInChI=1S/C16H20ClN5O/c1-18-16(22-10-2-3-11-22)19-9-8-14-20-15(21-23-14)12-4-6-13(17)7-5-12/h4-7H,2-3,8-11H2,1H3,(H,18,19)
InChIKeyAAVDVFDQDSNCTK-UHFFFAOYSA-N
MW333.82 g/mol
LogP2.60
Rot. Bonds4

About N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N'-methylpyrrolidine-1-carboximidamide

N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N'-methylpyrrolidine-1-carboximidamide (PubChem CID 111111918) has the molecular formula C16H20ClN5O and a molecular weight of 333.82 g/mol. Its IUPAC name is N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N'-methylpyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N'-methylpyrrolidine-1-carboximidamide
PubChem CID111111918
Molecular FormulaC16H20ClN5O
Molecular Weight333.82 g/mol
Exact Mass333.14
IUPAC NameN-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N'-methylpyrrolidine-1-carboximidamide
SMILESC/N=C(/NCCc1nc(-c2ccc(Cl)cc2)no1)N1CCCC1
InChIInChI=1S/C16H20ClN5O/c1-18-16(22-10-2-3-11-22)19-9-8-14-20-15(21-23-14)12-4-6-13(17)7-5-12/h4-7H,2-3,8-11H2,1H3,(H,18,19)
InChIKeyAAVDVFDQDSNCTK-UHFFFAOYSA-N
XLogP2.60
TPSA66.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111555025
3-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1,1-dimethylurea
CID 110324015
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111555033
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111554889
1-(azepan-1-yl)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 9036823
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-oxo-3-piperidin-1-ylpropyl)propanamide
CID 55803402
N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclohexanecarboxamide
CID 4897572
1-benzyl-3-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methylguanidine;hydroiodide
CID 111554882
N-tert-butyl-2-[[N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111554731
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109378565
N-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109379229
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide
CID 109489459

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N'-methylpyrrolidine-1-carboximidamide?
The IUPAC name of N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N'-methylpyrrolidine-1-carboximidamide (CID 111111918) is N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N'-methylpyrrolidine-1-carboximidamide.
What is the SMILES notation for N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N'-methylpyrrolidine-1-carboximidamide?
The canonical SMILES for N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N'-methylpyrrolidine-1-carboximidamide is C/N=C(/NCCc1nc(-c2ccc(Cl)cc2)no1)N1CCCC1.
What is the InChIKey of N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N'-methylpyrrolidine-1-carboximidamide?
The InChIKey is AAVDVFDQDSNCTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN5O/c1-18-16(22-10-2-3-11-22)19-9-8-14-20-15(21-23-14)12-4-6-13(17)7-5-12/h4-7H,2-3,8-11H2,1H3,(H,18,19).
What are the key properties of N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N'-methylpyrrolidine-1-carboximidamide?
N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N'-methylpyrrolidine-1-carboximidamide has a molecular weight of 333.82 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N'-methylpyrrolidine-1-carboximidamide is sourced from PubChem (CID 111111918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).